4-acetamido-N,3-dimethyl-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 569184
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1cc(c(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H21N3O2/c1-14-12-16(9-10-19(14)23-15(2)25)21(26)24(3)13-17-6-4-8-20-18(17)7-5-11-22-20/h4-12H,13H2,1-3H3,(H,23,25)
• InChIKey: WXZQBMDJDASAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N,3-dimethyl-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: 4-acetamido-N,3-dimethyl-N-(quinolin-5-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N,3-dimethyl-N-(quinolin-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.866211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.886414
• LogD (pH = 7.4): 2.9042647
• Log P: 2.9044979
• 摩尔折射率: 103.3679 cm^3
• 极化性: 39.706005 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4